Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 472590) +++ head/science/Makefile (revision 472591) @@ -1,238 +1,239 @@ # $FreeBSD$ # COMMENT = Scientific ports SUBDIR += 2d-rewriter SUBDIR += ALPSCore SUBDIR += InsightToolkit SUBDIR += MOOSE-neural-simulator SUBDIR += PETSc SUBDIR += R-cran-AMORE SUBDIR += R-cran-DCluster SUBDIR += R-cran-Epi SUBDIR += R-cran-bayesm SUBDIR += R-cran-cmprsk SUBDIR += R-cran-e1071 SUBDIR += R-cran-eco SUBDIR += R-cran-epicalc SUBDIR += R-cran-etm SUBDIR += R-cran-fastICA SUBDIR += R-cran-kernlab SUBDIR += R-cran-snow SUBDIR += R-cran-som SUBDIR += R-cran-udunits2 SUBDIR += abinit SUBDIR += afni SUBDIR += aircraft-datcom SUBDIR += antioch SUBDIR += atompaw SUBDIR += avogadro SUBDIR += bddsolve SUBDIR += bft SUBDIR += bodr SUBDIR += brian SUBDIR += buddy SUBDIR += cdcl SUBDIR += cdf SUBDIR += cdo SUBDIR += cgnslib SUBDIR += cgribex SUBDIR += checkmol SUBDIR += chemical-mime-data SUBDIR += chemps2 SUBDIR += chemtool SUBDIR += chemtool-devel SUBDIR += clhep SUBDIR += colt SUBDIR += crf++ SUBDIR += dcl SUBDIR += devisor + SUBDIR += dft_tools SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += dlpoly-classic SUBDIR += ecs SUBDIR += epte SUBDIR += erd SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab SUBDIR += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += fvm SUBDIR += gchemutils SUBDIR += gdma SUBDIR += getdp SUBDIR += ghemical SUBDIR += ghmm SUBDIR += gnudatalanguage SUBDIR += gramps SUBDIR += grib_api SUBDIR += gromacs SUBDIR += gsmc SUBDIR += gtamsanalyzer SUBDIR += gwyddion SUBDIR += h5utils SUBDIR += harminv SUBDIR += hdf SUBDIR += hdf5 SUBDIR += hdf5-18 SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kalzium-kde4 SUBDIR += kst2 SUBDIR += lamprop SUBDIR += libaec SUBDIR += libcint SUBDIR += libctl SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libghemical SUBDIR += libint SUBDIR += libkml SUBDIR += liblinear SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libxc SUBDIR += linsmith SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += medit SUBDIR += meep SUBDIR += mei SUBDIR += metaf2xml SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mol2ps SUBDIR += mpb SUBDIR += mpqc SUBDIR += mpqc-mpich SUBDIR += ncs SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += openbabel SUBDIR += openkim SUBDIR += p5-Algorithm-SVMLight SUBDIR += p5-Chemistry-3DBuilder SUBDIR += p5-Chemistry-Bond-Find SUBDIR += p5-Chemistry-Canonicalize SUBDIR += p5-Chemistry-Elements SUBDIR += p5-Chemistry-File-MDLMol SUBDIR += p5-Chemistry-File-Mopac SUBDIR += p5-Chemistry-File-PDB SUBDIR += p5-Chemistry-File-SLN SUBDIR += p5-Chemistry-File-SMARTS SUBDIR += p5-Chemistry-File-SMILES SUBDIR += p5-Chemistry-File-VRML SUBDIR += p5-Chemistry-File-XYZ SUBDIR += p5-Chemistry-FormulaPattern SUBDIR += p5-Chemistry-InternalCoords SUBDIR += p5-Chemistry-Isotope SUBDIR += p5-Chemistry-MacroMol SUBDIR += p5-Chemistry-MidasPattern SUBDIR += p5-Chemistry-Mok SUBDIR += p5-Chemistry-Mol SUBDIR += p5-Chemistry-Pattern SUBDIR += p5-Chemistry-Reaction SUBDIR += p5-Chemistry-Ring SUBDIR += p5-Geo-BUFR SUBDIR += p5-Geo-Coordinates-Converter SUBDIR += p5-Geo-Coordinates-Converter-iArea SUBDIR += p5-Geo-ReadGRIB SUBDIR += p5-Geo-WebService-Elevation-USGS SUBDIR += p5-Mcstas-Tools SUBDIR += p5-PerlMol SUBDIR += p5-Physics-Unit SUBDIR += paje SUBDIR += paraview SUBDIR += pcmsolver SUBDIR += pnetcdf SUBDIR += psychopy SUBDIR += pulseview SUBDIR += py-DendroPy SUBDIR += py-MDAnalysis SUBDIR += py-MDAnalysisTests SUBDIR += py-OpenFermion SUBDIR += py-abipy SUBDIR += py-cdo SUBDIR += py-coards SUBDIR += py-dlib SUBDIR += py-gsd SUBDIR += py-h5py SUBDIR += py-hcluster SUBDIR += py-mdp SUBDIR += py-mlpy SUBDIR += py-mmtf-python SUBDIR += py-netCDF4 SUBDIR += py-obspy SUBDIR += py-openpiv SUBDIR += py-paida SUBDIR += py-pupynere SUBDIR += py-pyaixi SUBDIR += py-pydicom SUBDIR += py-pymatgen SUBDIR += py-pymol SUBDIR += py-pyosf SUBDIR += py-pysal SUBDIR += py-pyteomics SUBDIR += py-pyteomics.biolccc SUBDIR += py-qspin SUBDIR += py-quantities SUBDIR += py-scikit-fuzzy SUBDIR += py-scikit-learn SUBDIR += py-scikit-sparse SUBDIR += py-scimath SUBDIR += py-scipy SUBDIR += py-scoria SUBDIR += py-spglib SUBDIR += py-tensorflow SUBDIR += py-veusz SUBDIR += py-ws2300 SUBDIR += pybrain SUBDIR += pycdf SUBDIR += pynn SUBDIR += qcl SUBDIR += qtresistors SUBDIR += rdkit SUBDIR += rubygem-ai4r SUBDIR += rubygem-cdo SUBDIR += rubygem-rgeo SUBDIR += rubygem-rgeo-geojson SUBDIR += rubygem-rgeo-proj4 SUBDIR += rubygem-rgeo-shapefile SUBDIR += rubygem-ruby-dcl SUBDIR += rubygem-ruby-netcdf SUBDIR += sigrok-cli SUBDIR += sigrok-firmware SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo SUBDIR += simlib SUBDIR += simsmith SUBDIR += spglib SUBDIR += step SUBDIR += step-kde4 SUBDIR += svmlight SUBDIR += szip SUBDIR += tfel SUBDIR += triqs SUBDIR += udunits SUBDIR += v_sim SUBDIR += vmd SUBDIR += voro++ SUBDIR += xfce4-equake-plugin SUBDIR += xmakemol .include Index: head/science/dft_tools/Makefile =================================================================== --- head/science/dft_tools/Makefile (nonexistent) +++ head/science/dft_tools/Makefile (revision 472591) @@ -0,0 +1,37 @@ +# $FreeBSD$ + +PORTNAME= dft_tools +DISTVERSION= 1.5 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Interface to DFT codes in TRIQS + +LICENSE= GPLv3 + +BUILD_DEPENDS= boost-libs>=1.53:devel/boost-libs \ + googletest>0:devel/googletest # not needed: https://github.com/TRIQS/dft_tools/issues/95 +LIB_DEPENDS= libcpp2py.so:devel/cpp2py \ + libfftw3.so:math/fftw3 \ + libgmpxx.so:math/gmp \ + libhdf5.so:science/hdf5 \ + libmpi.so:net/openmpi \ + libopenblas.so:math/openblas \ + libsz.so:science/szip \ + libtriqs.so:science/triqs + +USES= cmake:outsource,noninja fortran gettext-runtime python:-2.7 +USE_GITHUB= yes +GH_ACCOUNT= TRIQS + +# Use the same compiler as science/triqs +LLVM_VER= 60 +BUILD_DEPENDS+= clang${LLVM_VER}:devel/llvm${LLVM_VER} +CPP= clang-cpp${LLVM_VER} +CC= clang${LLVM_VER} +CXX= clang++${LLVM_VER} + +post-install: + @cd ${STAGEDIR}${PREFIX} && ${REINPLACE_CMD} -i '' -e 's|#!/bin/bash|#!/bin/sh|' bin/plovasp bin/vasp_dmft + +.include Property changes on: head/science/dft_tools/Makefile ___________________________________________________________________ Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:keywords ## -0,0 +1 ## +FreeBSD=%H \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/dft_tools/distinfo =================================================================== --- head/science/dft_tools/distinfo (nonexistent) +++ head/science/dft_tools/distinfo (revision 472591) @@ -0,0 +1,3 @@ +TIMESTAMP = 1529199984 +SHA256 (TRIQS-dft_tools-1.5_GH0.tar.gz) = ca10069c5b766092d289b07d0d36a19dfed7a7f5512fe62607334387422329ac +SIZE (TRIQS-dft_tools-1.5_GH0.tar.gz) = 2808644 Property changes on: head/science/dft_tools/distinfo ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/dft_tools/files/patch-CMakeLists.txt =================================================================== --- head/science/dft_tools/files/patch-CMakeLists.txt (nonexistent) +++ head/science/dft_tools/files/patch-CMakeLists.txt (revision 472591) @@ -0,0 +1,11 @@ +--- CMakeLists.txt.orig 2018-06-17 01:47:39 UTC ++++ CMakeLists.txt +@@ -16,7 +16,7 @@ project(dft_tools C CXX Fortran) + set(BUILD_SHARED_LIBS ON) + + # Load TRIQS and Cpp2Py +-find_package(TRIQS 1.5 EXACT REQUIRED) ++find_package(TRIQS REQUIRED) + find_package(Cpp2Py REQUIRED) + + if (NOT ${TRIQS_WITH_PYTHON_SUPPORT}) Property changes on: head/science/dft_tools/files/patch-CMakeLists.txt ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/dft_tools/pkg-descr =================================================================== --- head/science/dft_tools/pkg-descr (nonexistent) +++ head/science/dft_tools/pkg-descr (revision 472591) @@ -0,0 +1,10 @@ +TRIQS-based-based application is aimed at ab-initio calculations for correlated +materials, combining realistic DFT band-structure calculations with the +dynamical mean-field theory. Together with the necessary tools to perform the +DMFT self-consistency loop for realistic multi-band problems, the package +provides a full-fledged charge self-consistent interface to the Wien2K package. +In addition, if Wien2k is not available, it provides a generic interface for +one-shot DFT+DMFT calculations, where only the single-particle Hamiltonian in +orbital space has to be provided. + +WWW: https://triqs.github.io/dft_tools/master Property changes on: head/science/dft_tools/pkg-descr ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/dft_tools/pkg-plist =================================================================== --- head/science/dft_tools/pkg-plist (nonexistent) +++ head/science/dft_tools/pkg-plist (revision 472591) @@ -0,0 +1,34 @@ +bin/dmftproj +bin/plovasp +bin/vasp_dmft +lib/libatm_c.so +lib/python2.7/site-packages/triqs_dft_tools/__init__.py +lib/python2.7/site-packages/triqs_dft_tools/block_structure.py +lib/python2.7/site-packages/triqs_dft_tools/clear_h5_output.py +lib/python2.7/site-packages/triqs_dft_tools/converters/__init__.py +lib/python2.7/site-packages/triqs_dft_tools/converters/converter_tools.py +lib/python2.7/site-packages/triqs_dft_tools/converters/hk_converter.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/__init__.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/atm.so +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/converter.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/elstruct.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/inpconf.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/plotools.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/proj_group.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/proj_shell.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/sc_dmft.py +lib/python2.7/site-packages/triqs_dft_tools/converters/plovasp/vaspio.py +lib/python2.7/site-packages/triqs_dft_tools/converters/vasp_converter.py +lib/python2.7/site-packages/triqs_dft_tools/converters/wannier90_converter.py +lib/python2.7/site-packages/triqs_dft_tools/converters/wien2k_converter.py +lib/python2.7/site-packages/triqs_dft_tools/sumk_dft.py +lib/python2.7/site-packages/triqs_dft_tools/sumk_dft_tools.py +lib/python2.7/site-packages/triqs_dft_tools/symmetry.py +lib/python2.7/site-packages/triqs_dft_tools/trans_basis.py +lib/python2.7/site-packages/triqs_dft_tools/update_archive.py +lib/python2.7/site-packages/triqs_dft_tools/version.py +share/triqs/Wien2k_SRC_files/SRC_templates/case.cf_f_mm2 +share/triqs/Wien2k_SRC_files/SRC_templates/case.cf_p_cubic +share/triqs/Wien2k_SRC_files/SRC_templates/case.indmftpr +share/triqs/Wien2k_SRC_files/SRC_templates/run_triqs +share/triqs/Wien2k_SRC_files/SRC_templates/runsp_triqs Property changes on: head/science/dft_tools/pkg-plist ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property